Generic Prototype

C Prototype

FORTRAN Prototype

include 'dt_f_smiles.inc'

logical dt_f_setdbo(bond, bond1, bond2, dbo)

integer*4 bond
integer*4 bond1
integer*4 bond2
integer*4 dbo

Description

Sets the double-bond orientation between bonds 'bond1' and 'bond2'.
Bond 'bond' is a double bond. Both 'bond1' and 'bond2' are single bonds
attached to the atoms at each end of 'bond', one to each atom.

Valid values are DX_CHI_CIS, DX_CHI_TRANS, DX_CHI_NO_DBO. The latter
indicates that the configuration is unspecified.

When implicit hydrogen atoms are bonded to one of the central atoms, one
may use dt_isohydro() as surrogates for 'bond1' and/or 'bond2'.